Ab initio calculations on the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mrow><mml:mover accent="true"><mml:mtext>X</mml:mtext><mml:mo stretchy="false">∼</mml:mo></mml:mover><mml:msup><mml:mrow><mml:mspace width="0.166667em" /></mml:mrow><mml:mtext>2</mml:mtext></mml:msup><mml:msub><mml:mtext>B</mml:mtext><mml:mtext>1</mml:mtext></mml:msub></mml:mrow></mml:math> → <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"><mml:mrow><mml:mover accent="true"><mml:mtext>X</mml:mtext><mml:mo stretchy="false">∼</mml:mo></mml:mover><mml:msup><mml:mrow><mml:mspace width="0.166667em" /></mml:mrow><mml:mn>1</mml:mn></mml:msup><mml:msub><mml:mtext>A</mml:mtext><mml:mtext>1</mml:mtext></mml:msub></mml:mrow></mml:math> photoelectron spectrum of thioformaldehyde negative ion-Reference-Cited by-同舟云学术

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Ab initio calculations on the X∼2B1 → X∼1A1 photoelectron spectrum of thioformaldehyde negative ion

Published:2024-01 Issue: Volume:304 Page:123390
ISSN:1386-1425
Container-title:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
language:en
Short-container-title:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Author:

Guo Tian,Xu Jiangang,Chen Yannan,Ma Shuangxiong,Zhang Yunguang

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shaanxi Province

Publisher

Elsevier BV

Subject

Spectroscopy,Instrumentation,Atomic and Molecular Physics, and Optics,Analytical Chemistry

Reference66 articles.

1. General approach to compute vibrationally resolved one-photon electronic spectra;Bloino;J. Chem. Theory Comput.,2010

2. Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical;Barone;PCCP,2010

3. Identification of the photoelectron spectra of HFCS via computing Franck-Condon factors;Chang;Comput. Theor. Chem.,2021

4. A different approach for calculating Franck-Condon factors including anharmonicity;Luis;J. Chem. Phys.,2004

5. Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches;Meier;J. Chem. Phys.,2015

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